N-[3-[[3-chloro-4-(hydroxymethyl)benzoyl]amino]phenyl]piperazine-1-carboxamide

C19H21ClN4O3 — CID 167918831

IUPACN-[3-[[3-chloro-4-(hydroxymethyl)benzoyl]amino]phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(NC(=O)N2CCNCC2)c1)c1ccc(CO)c(Cl)c1
InChIInChI=1S/C19H21ClN4O3/c20-17-10-13(4-5-14(17)12-25)18(26)22-15-2-1-3-16(11-15)23-19(27)24-8-6-21-7-9-24/h1-5,10-11,21,25H,6-9,12H2,(H,22,26)(H,23,27)
InChIKeyWPAJDSOJQNGMDI-UHFFFAOYSA-N
MW388.86 g/mol
LogP2.52
Rot. Bonds4

About N-[3-[[3-chloro-4-(hydroxymethyl)benzoyl]amino]phenyl]piperazine-1-carboxamide

N-[3-[[3-chloro-4-(hydroxymethyl)benzoyl]amino]phenyl]piperazine-1-carboxamide (PubChem CID 167918831) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is N-[3-[[3-chloro-4-(hydroxymethyl)benzoyl]amino]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[3-chloro-4-(hydroxymethyl)benzoyl]amino]phenyl]piperazine-1-carboxamide
PubChem CID167918831
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC NameN-[3-[[3-chloro-4-(hydroxymethyl)benzoyl]amino]phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(NC(=O)N2CCNCC2)c1)c1ccc(CO)c(Cl)c1
InChIInChI=1S/C19H21ClN4O3/c20-17-10-13(4-5-14(17)12-25)18(26)22-15-2-1-3-16(11-15)23-19(27)24-8-6-21-7-9-24/h1-5,10-11,21,25H,6-9,12H2,(H,22,26)(H,23,27)
InChIKeyWPAJDSOJQNGMDI-UHFFFAOYSA-N
XLogP2.52
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-chloro-4-(hydroxymethyl)benzoyl]amino]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[3-[[3-chloro-4-(hydroxymethyl)benzoyl]amino]phenyl]piperazine-1-carboxamide (CID 167918831) is N-[3-[[3-chloro-4-(hydroxymethyl)benzoyl]amino]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[3-[[3-chloro-4-(hydroxymethyl)benzoyl]amino]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[3-[[3-chloro-4-(hydroxymethyl)benzoyl]amino]phenyl]piperazine-1-carboxamide is O=C(Nc1cccc(NC(=O)N2CCNCC2)c1)c1ccc(CO)c(Cl)c1.
What is the InChIKey of N-[3-[[3-chloro-4-(hydroxymethyl)benzoyl]amino]phenyl]piperazine-1-carboxamide?
The InChIKey is WPAJDSOJQNGMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c20-17-10-13(4-5-14(17)12-25)18(26)22-15-2-1-3-16(11-15)23-19(27)24-8-6-21-7-9-24/h1-5,10-11,21,25H,6-9,12H2,(H,22,26)(H,23,27).
What are the key properties of N-[3-[[3-chloro-4-(hydroxymethyl)benzoyl]amino]phenyl]piperazine-1-carboxamide?
N-[3-[[3-chloro-4-(hydroxymethyl)benzoyl]amino]phenyl]piperazine-1-carboxamide has a molecular weight of 388.86 g/mol, XLogP of 2.52, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-chloro-4-(hydroxymethyl)benzoyl]amino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 167918831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).